The connection of the electronic structure and biological activity of various derivatives of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine

Electron structure of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) and some of its analogs--the substrates of monoaminooxidase--substituted by phenyl cycles was studied by semiempiric quantum-chemical CNDOR, MINDOB methods. The relationship between the obtained electron and conformation param...

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Bibliographic Details
Published in:	Biofizika Vol. 35; no. 6; p. 917
Main Authors:	Kiselev, M F, Shcherbo, S N, Siniakov, Iu V, Kriukov, L N
Format:	Journal Article
Language:	Russian
Published:	Russia (Federation) 01-11-1990
Subjects:	Electrons Molecular Conformation Monoamine Oxidase - metabolism Structure-Activity Relationship Substrate Specificity
Online Access:	Get more information
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Summary:	Electron structure of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) and some of its analogs--the substrates of monoaminooxidase--substituted by phenyl cycles was studied by semiempiric quantum-chemical CNDOR, MINDOB methods. The relationship between the obtained electron and conformation parameters (orientation of the phenyl ring in particular) and biological activity of the compounds under consideration is discussed. A comparative analysis of the distribution pattern of the electron density for the MPTP molecule calculated by the above methods showed a good agreement between the results obtained.
ISSN:	0006-3029